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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -298.8409194 | -299.1198608 | 0.2789414 | 0.0000000 | 299.1198608 | ||||||
cm-1 | 376.7 | 315.5 | 61.2 | ||||||||
eV | -8131.875 | 0.047 | -8131.828 | -8139.465 | 0.039 | -8139.426 | 7.590 | 0.008 | 7.598 | 0.000 | 8139.465 |